导航

HEAS Data Platform · 材料科学计算数据库

Tm3(TaH)2

Alexandria ALEX

Alex-ID: agm006246746 · 空间群: P-1 (#2)

基础信息

化学式
Tm3(TaH)2
Alex-ID
agm006246746
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
263.80
ų
晶胞参数 a
3.2357
Å
晶胞参数 b
7.9819
Å
晶胞参数 c
10.5199
Å
α 角
103.74
°
β 角
90.63
°
γ 角
91.42
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3(TaH)2
Tm
6.00 · 42.9%
Ta
4.00 · 28.6%
H
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.3244
eV/atom
形成能
-0.0135
eV/atom
校正后总能量
-87.3877
eV
原始总能量
-87.3877
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0209
eV
费米能级态密度
12.3815
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_2418_spg2

分解产物

Tm Ta TmH2

计算时间

2024-06-24 12:06:46.877617

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006246746).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006246746
data_agm006246746
_cell_length_a     3.23567
_cell_length_b     7.98189
_cell_length_c     10.51994
_cell_angle_alpha  103.74312
_cell_angle_beta   90.62745
_cell_angle_gamma  91.42498
_cell_volume       263.79598
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.46726 0.28298 0.28991 1.00000
  Tm2 Tm 0.53220 0.71992 0.20741 1.00000
  Tm3 Tm 0.53274 0.71702 0.71009 1.00000
  Tm4 Tm 0.46780 0.28008 0.79259 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Tm6 Tm 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.94327 0.38460 0.06507 1.00000
  Ta2 Ta 0.00684 0.62697 0.43686 1.00000
  Ta3 Ta 0.05673 0.61540 0.93493 1.00000
  Ta4 Ta 0.99316 0.37303 0.56314 1.00000
  H1 H 0.98745 0.16474 0.41979 1.00000
  H2 H 0.04299 0.79219 0.09213 1.00000
  H3 H 0.01255 0.83526 0.58021 1.00000
  H4 H 0.95701 0.20781 0.90787 1.00000
获取直接链接